atom — A generic atomic data-type.
atom ::= (#PCDATA)
The atom element contains the data defined in datatype.
Add an atomic data to the parent node.
NONE
Required, the name of the atom, e.g., species.
Optional, a group to which this atom belongs to. Default is "none".
Optional, the attribute name of the PCDATA.
Optional, the data type of the PCDATA
Optional, the conditions on the PCDATA, such as its unit. Default is 0 (e.g., Cartesian Unit for posType).
Current implementation of ohmms assumes that role="position" and datatype="posType" and checks only the unit of the position data with respect to the unit cell.
Example 1. Using atom element in particleset.
The atom element is used to create a cubic InAs Zincblende structure excluding unitcell declaration. The result is identical to the example with group.
<particleset>
<atom name="In" role="position" datatype="posType" condition="1">
0.0 0.0 0.0
</atom>
<atom name="In" role="position" datatype="posType" condition="1">
0.5 0.5 0.0
</atom>
<atom name="In" role="position" datatype="posType" condition="1">
0.0 0.5 0.5
</atom>
<atom name="In" role="position" datatype="posType" condition="1">
0.5 0.0 0.5
</atom>
<atom name="As" role="position" datatype="posType" condition="1">
0.25 0.25 0.25
</atom>
<atom name="As" role="position" datatype="posType" condition="1">
0.75 0.75 0.25
</atom>
<atom name="As" role="position" datatype="posType" condition="1">
0.25 0.75 0.75
</atom>
<atom name="As" role="position" datatype="posType" condition="1">
0.75 0.25 0.75
</atom>
</particleset>